N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide

C22H22N2O4S — CID 93207328

IUPACN-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc([C@@H](C)N(c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N2O4S/c1-16-10-12-19(13-11-16)18(3)23(20-7-4-6-17(2)14-20)29(27,28)22-9-5-8-21(15-22)24(25)26/h4-15,18H,1-3H3/t18-/m1/s1
InChIKeyADXFRTILVAVCDU-GOSISDBHSA-N
MW410.50 g/mol
LogP5.17
Rot. Bonds6

About N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide

N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 93207328) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID93207328
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc([C@@H](C)N(c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N2O4S/c1-16-10-12-19(13-11-16)18(3)23(20-7-4-6-17(2)14-20)29(27,28)22-9-5-8-21(15-22)24(25)26/h4-15,18H,1-3H3/t18-/m1/s1
InChIKeyADXFRTILVAVCDU-GOSISDBHSA-N
XLogP5.17
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
N-(4-methoxyphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207326
3-methoxy-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023170
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 93207315
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207489
N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 93207373
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
N-[(1S)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 93207182
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide (CID 93207328) is N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide is Cc1ccc([C@@H](C)N(c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is ADXFRTILVAVCDU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16-10-12-19(13-11-16)18(3)23(20-7-4-6-17(2)14-20)29(27,28)22-9-5-8-21(15-22)24(25)26/h4-15,18H,1-3H3/t18-/m1/s1.
What are the key properties of N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide?
N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 93207328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).